Project Ref: NGCM-0116
Supervisor: Marcus C Newton (50%)
Academic Unit: Physics and Astronomy
Research Group: Coherent X-Ray Science Group
Co-supervisor: Prof Hans Fangohr (20%) Prof Steve Beeby (20%), Prof Roman Martonak (Comenius University, 10%)
Research Area: Computational Engineering
Project Description: The development of portable renewable energy power sources as an alternative to batteries is an attractive prospect that will permit a new class of renewable energy devices that can operate indefinitely. We have identified a class of multiferroic perovskite nanoscale materials that are ideal for device integration due to their unique properties that lead to enhanced functionality. Less is however known about the physical mechanism responsible for the enhancement and role of surface and interfacial effects within the composite device structure. The ability to simulate the structural and electronic properties of the complete device structure is highly desirable for rapid device optimisation and will serve to accelerate experimental efforts in device fabricating and testing.[1,2,3]
In this project, we will develop, evaluate and use simulation software that permits large-scale parallel computation of performance characteristics of vibrational energy harvesting devices using state of the art High Performance Computing (HPC) systems such as Iridis. We will focus primarily on a theoretical description based on ab-initio and meta-dynamics simulations of charge transport in piezeoelectromagnetic materials functioning in a device setting. Extensions will include exploring the role of defects in nanocrystal heterojunction interfaces formed with organic conductive polymers. This work will provide a fundamental understanding in the design and interpretation of ultrafast coherent X-ray imaging experiments, as performed at fourth-generation X-ray free electron laser (XFEL) facilities such as the European XFEL in Hamburg.
The outcome of the project will be a complete modeling framework that is able to (1) accurately predict the performance characteristics of devices for a range of nanocrystal-polymer composites and (2) interpret Bragg coherent X-ray imaging measurements as performed on devices. We will use this framework to support and accelerate experimental and theoretical research of our national and international collaborators and to further the development of renewable energy devices towards commercialisation.
We are looking for an applicant with a background in physics, engineering, mathematics, or computer science, and an appetite to learn and research across conventional discipline boundaries.
The stipend is at the standard EPSRC levels. More details on facilities and computing equipment are available http://ngcm.soton.ac.uk/facilities.html
 G. Poulin-Vittrantet al. Low Frequency Mechanical Energy Harvesting, Phys. Proc. 70, 909-913 (2015 ).
 Wang et al., Piezoelectric Nanogenerators... . Science 312 (5771), 242-246 (2006).
 Newton et al., Coherent x-ray diffraction imaging of photo-induced structural changes in BiFeO3 nanocrystals , New J. of Physics, Volume 18, 093003 (2016).
If you wish to discuss any details of the project informally, please contact Dr Marcus Newton, Email: M.C.Newton@soton.ac.uk Tel: +44 (0) 2380 597548
Keywords: Computational Enginering, Energy and Climate Change, Materials & surface engineering
Support: All studentships provide access to our unique facilities and training and research support .